methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate

C40H41ClN4O6S — CID 150199228

About methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate

methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate (PubChem CID 150199228) has the molecular formula C40H41ClN4O6S and a molecular weight of 741.31 g/mol. Its IUPAC name is methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate
• PubChem CID: 150199228
• Molecular Formula: C40H41ClN4O6S
• Molecular Weight: 741.31 g/mol
• Exact Mass: 740.24
• IUPAC Name: methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate
• SMILES: COC(=O)c1c(CNC(C)=O)c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc2n1CCCOc1cc(SCc2ccc(OC)cc2)cc2ccccc12
• InChI: InChI=1S/C40H41ClN4O6S/c1-24-36(33(22-46)43-44(24)3)38-32(41)15-16-34-37(38)31(21-42-25(2)47)39(40(48)50-5)45(34)17-8-18-51-35-20-29(19-27-9-6-7-10-30(27)35)52-23-26-11-13-28(49-4)14-12-26/h6-7,9-16,19-20,46H,8,17-18,21-23H2,1-5H3,(H,42,47)
• InChIKey: FPCMASDPLXZZNI-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.31
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate?

The IUPAC name of methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate (CID 150199228) is methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate.

What is the SMILES notation for methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate?

The canonical SMILES for methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate is COC(=O)c1c(CNC(C)=O)c2c(-c3c(CO)nn(C)c3C)c(Cl)ccc2n1CCCOc1cc(SCc2ccc(OC)cc2)cc2ccccc12.

What is the InChIKey of methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate?

The InChIKey is FPCMASDPLXZZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN4O6S/c1-24-36(33(22-46)43-44(24)3)38-32(41)15-16-34-37(38)31(21-42-25(2)47)39(40(48)50-5)45(34)17-8-18-51-35-20-29(19-27-9-6-7-10-30(27)35)52-23-26-11-13-28(49-4)14-12-26/h6-7,9-16,19-20,46H,8,17-18,21-23H2,1-5H3,(H,42,47).

What are the key properties of methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate?

methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate has a molecular weight of 741.31 g/mol, XLogP of 7.84, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(acetamidomethyl)-5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]indole-2-carboxylate is sourced from PubChem (CID 150199228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).